N-[3-(1H-Benzimidazol-1-ylmethyl)phenyl]-4-(2-methoxyphenyl)pyrimidin-2-amine

ID: ALA4205779

Chembl Id: CHEMBL4205779

PubChem CID: 145975632

Max Phase: Preclinical

Molecular Formula: C25H21N5O

Molecular Weight: 407.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1ccnc(Nc2cccc(Cn3cnc4ccccc43)c2)n1

Standard InChI:  InChI=1S/C25H21N5O/c1-31-24-12-5-2-9-20(24)21-13-14-26-25(29-21)28-19-8-6-7-18(15-19)16-30-17-27-22-10-3-4-11-23(22)30/h2-15,17H,16H2,1H3,(H,26,28,29)

Standard InChI Key:  ZNYWIWXWOHYBON-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4205779

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 407.48

Molecular Weight (Monoisotopic): 407.1746

AlogP: 5.29

#Rotatable Bonds: 6

Polar Surface Area: 64.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.22

CX Basic pKa: 5.30

CX LogP: 5.28

CX LogD: 5.28

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.45

References

1. Czudor Z, Balogh M, Bánhegyi P, Boros S, Breza N, Dobos J, Fábián M, Horváth Z, Illyés E, Markó P, Sipos A, Szántai-Kis C, Szokol B, Őrfi L..  (2018)  Novel compounds with potent CDK9 inhibitory activity for the treatment of myeloma.,  28  (4): [PMID:29329658] [10.1016/j.bmcl.2018.01.002]

Source

Source(1):

• Scientific Literature